Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36136
- Core Entity Id
- 43355
- Source Entity Count
- 1
- Preferred Name
- Uncarinicacid c
- Name En
- Pubchem Id
- 44583694
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)CC(=O)C=CC6=CC(=C(C=C6)O)OC)C(=O)O
- Molecular Formula
- C40H56O6
- Molecular Weight
- 632.8820
- Inchikey
- CEDIUSJLGQLBRO-ARAGGUTRSA-N
- Inchi
- InChI=1S/C40H56O6/c1-24-14-19-39(35(44)45)20-21-40(23-27(41)10-8-26-9-12-29(42)30(22-26)46-7)28(34(39)25(24)2)11-13-32-37(5)17-16-33(43)36(3,4)31(37)15-18-38(32,40)6/h8-12,22,24-25,31-34,42-43H,13-21,23H2,1-7H3,(H,44,45)/b10-8+/t24-,25+,31+,32-,33+,34+,37+,38-,39+,40+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)CC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 8.4564
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Uncarinic acid C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Uncarinicacid C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Uncarinicacid c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Uncarinicacid c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
uncarinicacid c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-((E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-((E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
277751-59-4
Role
alias
Source
HERB_v2
Preferred
No
Name
277751-59-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-beta-hydroxy-27-(E)-feruloyloxyurs-12-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-beta-hydroxy-27-(E)-feruloyloxyurs-12-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50269154
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50269154
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL446274
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL446274
Role
alias
Source
HERB_v2
Preferred
No
Name
UNCARINIC ACID C
Role
alias
Source
HERB_v2
Preferred
No
Name
UNCARINIC ACID C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Uncarinic acid D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Uncarinicacid D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Uncarinicacid d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
uncarinicacid d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-((Z)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
277751-60-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL505952
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNCARINIC ACID D
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Uncarinic acid C(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-((E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid277751-59-43-beta-hydroxy-27-(E)-feruloyloxyurs-12-en-28-oic acidBDBM50269154CHEMBL446274Uncarinic acid DUncarinicacid D(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-((Z)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid277751-60-7CHEMBL505952
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047516HBIN047517
Npass
NPC473579NPC475454
Tcmid
2219422195
Sym Map
SMIT18125SMIT18126
Pub Chem
4458369444583695
Tcmbank
TCMBANKIN002028TCMBANKIN009628
Etcm Ingredient
Uncarinic acid CUncarinic acid D
Itcmdb Generated
ITX-INGREDIENT-B11589E7C68DITX-INGREDIENT-4C00AC8AE959
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C40H56O6/c1-24-14-19-39(35(44)45)20-21-40(23-27(41)10-8-26-9-12-29(42)30(22-26)46-7)28(34(39)25(24)2)11-13-32-37(5)17-16-33(43)36(3,4)31(37)15-18-38(32,40)6/h8-12,22,24-25,31-34,42-43H,13-21,23H2,1-7H3,(H,44,45)/b10-8+/t24-,25+,31+,32-,33+,34+,37+,38-,39+,40+/m1/s1
Mol Wt
632.8820000000004
Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)CC(=O)C=CC6=CC(=C(C=C6)O)OC)C(=O)O
Mol Log P
8.456400000000011
Version
v1,v2
In Ch Ikey
CEDIUSJLGQLBRO-ARAGGUTRSA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.215
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)CC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C(=O)O
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)CC(=O)C=CC6=CC(=C(C=C6)O)OC)C(=O)O
Herb Alias Names
UNCARINIC ACID CCHEMBL446274(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-((E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acidBDBM502691543-beta-hydroxy-27-(E)-feruloyloxyurs-12-en-28-oic acid277751-59-4
Molecular Weight
618.390
Molecular Weight
632.9 g/mol
Molecular Formula
C39H54O6
Molecular Formula
C40H56O6
Molecular Formula
C40H56O6
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.978
Quantitative Estimate Of Drug Likeness（Qed）
0.175